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Trichocellin-A-VII

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 402ec160-1b1d-4fa5-b716-fc9ae0e67b41
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-N-[1-[[1-[[1-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[[5-amino-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C91H151N23O24/c1-27-48(6)65(105-81(136)88(19,20)109-71(126)57(37-40-62(94)119)101-66(121)49(7)96-78(133)86(15,16)107-68(123)51(9)98-79(134)87(17,18)108-67(122)50(8)97-77(132)85(13,14)106-52(10)116)75(130)112-84(11,12)76(131)95-44-63(120)100-58(42-46(2)3)72(127)110-91(25,26)83(138)114-41-31-34-59(114)73(128)104-64(47(4)5)74(129)111-90(23,24)82(137)113-89(21,22)80(135)103-56(36-39-61(93)118)70(125)102-55(35-38-60(92)117)69(124)99-54(45-115)43-53-32-29-28-30-33-53/h28-30,32-33,46-51,54-59,64-65,115H,27,31,34-45H2,1-26H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,131)(H,96,133)(H,97,132)(H,98,134)(H,99,124)(H,100,120)(H,101,121)(H,102,125)(H,103,135)(H,104,128)(H,105,136)(H,106,116)(H,107,123)(H,108,122)(H,109,126)(H,110,127)(H,111,129)(H,112,130)(H,113,137)
InChI Key YUDIZMPIEJEJLD-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C91H151N23O24
Molecular Weight 1951.30 g/mol
Exact Mass 1950.13023278 g/mol
Topological Polar Surface Area (TPSA) 723.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -5.04
H-Bond Acceptor 24
H-Bond Donor 23
Rotatable Bonds 55

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Trichocellin-A-VII

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9248 92.48%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5562 55.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8345 83.45%
OATP1B3 inhibitior + 0.9402 94.02%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9594 95.94%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8738 87.38%
CYP3A4 substrate + 0.7436 74.36%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8322 83.22%
CYP3A4 inhibition + 0.6427 64.27%
CYP2C9 inhibition - 0.8636 86.36%
CYP2C19 inhibition - 0.6887 68.87%
CYP2D6 inhibition - 0.8395 83.95%
CYP1A2 inhibition - 0.9226 92.26%
CYP2C8 inhibition + 0.7209 72.09%
CYP inhibitory promiscuity - 0.9418 94.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6434 64.34%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7940 79.40%
Skin corrosion - 0.9023 90.23%
Ames mutagenesis - 0.7478 74.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7106 71.06%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5907 59.07%
skin sensitisation - 0.8864 88.64%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7903 79.03%
Acute Oral Toxicity (c) III 0.6539 65.39%
Estrogen receptor binding - 0.6058 60.58%
Androgen receptor binding + 0.7492 74.92%
Thyroid receptor binding + 0.7923 79.23%
Glucocorticoid receptor binding + 0.8491 84.91%
Aromatase binding + 0.8209 82.09%
PPAR gamma + 0.8014 80.14%
Honey bee toxicity - 0.7425 74.25%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8016 80.16%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.98% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.71% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.72% 98.33%
CHEMBL220 P22303 Acetylcholinesterase 98.59% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.44% 93.56%
CHEMBL1914 P06276 Butyrylcholinesterase 97.09% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 96.04% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.63% 97.64%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.31% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.27% 97.14%
CHEMBL2514 O95665 Neurotensin receptor 2 95.18% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 94.86% 91.19%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 93.77% 98.24%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.73% 97.23%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 93.69% 96.03%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 93.47% 98.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.67% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.63% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.59% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.59% 82.69%
CHEMBL2664 P23526 Adenosylhomocysteinase 91.37% 86.67%
CHEMBL1873 P00750 Tissue-type plasminogen activator 91.34% 93.33%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 90.04% 83.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.00% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.82% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.82% 95.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.77% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.17% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 87.36% 89.63%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.57% 88.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.44% 95.89%
CHEMBL4123 P30989 Neurotensin receptor 1 86.25% 96.67%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 86.01% 96.67%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 85.78% 97.43%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.60% 96.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 84.75% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.42% 96.95%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.22% 89.33%
CHEMBL2535 P11166 Glucose transporter 83.80% 98.75%
CHEMBL5028 O14672 ADAM10 83.74% 97.50%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 83.41% 81.29%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.86% 83.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.81% 95.89%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 81.63% 92.80%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.17% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.80% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.71% 95.38%
CHEMBL3202 P48147 Prolyl endopeptidase 80.37% 90.65%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139584424
LOTUS LTS0048446
wikiData Q77368713